CAS RN: 134418-28-3
Dehydroandrographolide
Product Availability
Choose a grade to view its available package options.
8 package records8 with current stock3 grade groups
- Product code: starshine_CAS134418-28-3
- Purity/Analytical Methods: >99.0%
134418-28-3 / (3E)-3-[2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one
Basic Information
CAS
134418-28-3
Multi CAS
No
Molecular Formula
C20H28O4
Molecular Weight
332.400000
Exact Mass
332.198759
SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@@H]2C/C=C/3\C=COC3=O)(C)CO)O
InChI
InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16-,17+,19-,20-/m0/s1
InChIKey
YIIRVUDGRKEWBV-CZUXAOBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.83
TPSA
66.76
LogP / Solubility
WLOGP
3.12
MLOGP
2.76
XLogP3
3.4
Consensus LogP
3.09
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
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